Found 1 result

Search term: MF = 'C_{26}H_{29}D_{9}O_{5}S'

ChemSpider 2D Image | S-[(11beta)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl] 2,2-bis[(~2~H_3_)methyl](~2~H_3_)propanethioate | C26H29D9O5S

S-[(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl] 2,2-bis[(2H3)methyl](2H3)propanethioate

  • Molecular FormulaC26H29D9O5S
  • Average mass471.697 Da
  • Monoisotopic mass471.300476 Da
  • ChemSpider ID58784405
  • defined stereocentres - 7 of 7 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,2-Bis[(2H3)méthyl](2H3)propanethioate de S-[(11β)-11,17-dihydroxy-3,20-dioxoprégn-4-én-21-yle] [French] [ACD/IUPAC Name]
Propane-3,3,3-d3-thioic acid, 2,2-di(methyl-d3)-, S-[(11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl] ester [ACD/Index Name]
S-[(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl] 2,2-bis[(2H3)methyl](2H3)propanethioate [ACD/IUPAC Name]
S-[(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]-2,2-bis[(2H3)methyl](2H3)propanthioat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 607.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.5±6.0 kJ/mol
Flash Point: 320.9±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 125.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 335.54
ACD/KOC (pH 5.5): 2236.33
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 335.54
ACD/KOC (pH 7.4): 2236.31
Polar Surface Area: 117 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 375.8±5.0 cm3

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